ChemSpider 2D Image | 1,4,5-Oxadiazepane | C4H10N2O

1,4,5-Oxadiazepane

  • Molecular FormulaC4H10N2O
  • Average mass102.135 Da
  • Monoisotopic mass102.079315 Da
  • ChemSpider ID9380786

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4,5-Oxadiazepan [German] [ACD/IUPAC Name]
1,4,5-Oxadiazepane [ACD/IUPAC Name]
1,4,5-Oxadiazépane [French] [ACD/IUPAC Name]
1,4,5-Oxadiazepine, hexahydro- [ACD/Index Name]
746595-79-9 [RN]
hexahydro-1,4,5-Oxadiazepine
[1,4,5]oxadiazepane
1 4 5-OXADIAZEPINE HEXAHYDRO-
MFCD20040365

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 153.2±29.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 47.3±13.7 °C
Index of Refraction: 1.413
Molar Refractivity: 26.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.14
ACD/LogD (pH 5.5): -3.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.28
Polar Surface Area: 33 Å2
Polarizability: 10.6±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 107.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.48  (Modified Grain method)
    Subcooled liquid VP: 0.485 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.072e+005
       log Kow used: -0.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.122E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.92  (KowWin est)
  Log Kaw used:  -7.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3516
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9648  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1157
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0988
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  64.7 Pa (0.485 mm Hg)
  Log Koa (Koawin est  ): 6.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.64E-008 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-006 
       Mackay model           :  3.71E-006 
       Octanol/air (Koa) model:  0.000121 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.8190 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.372
      Log Koc:  0.972 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+006  hours   (5.18E+004 days)
    Half-Life from Model Lake : 1.356E+007  hours   (5.65E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0105          1.28         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 557 hr

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